9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine

C72H50N2O — CID 155791202

IUPAC9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine
SMILESCCCCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)N(c4cccc(-c6ccccc6)c4)c4ccc6ccccc6c4O5)ccc2n3-c2cccc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1
InChIInChI=1S/C72H50N2O/c1-2-3-12-46-23-25-48(26-24-46)54-32-37-65-63(43-54)64-44-55(33-38-66(64)73(65)59-21-11-19-57(42-59)60-35-29-52-28-27-50-16-9-17-51-30-36-62(60)71(52)70(50)51)56-34-40-69-68(45-56)74(58-20-10-18-53(41-58)47-13-5-4-6-14-47)67-39-31-49-15-7-8-22-61(49)72(67)75-69/h4-11,13-45H,2-3,12H2,1H3
InChIKeyQVAHQLRBGSIQNM-UHFFFAOYSA-N
MW959.20 g/mol
LogP20.42
Rot. Bonds9

About 9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine

9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine (PubChem CID 155791202) has the molecular formula C72H50N2O and a molecular weight of 959.20 g/mol. Its IUPAC name is 9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine.

Molecular Properties

Compound Name9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine
PubChem CID155791202
Molecular FormulaC72H50N2O
Molecular Weight959.20 g/mol
Exact Mass958.39
IUPAC Name9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine
SMILESCCCCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)N(c4cccc(-c6ccccc6)c4)c4ccc6ccccc6c4O5)ccc2n3-c2cccc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1
InChIInChI=1S/C72H50N2O/c1-2-3-12-46-23-25-48(26-24-46)54-32-37-65-63(43-54)64-44-55(33-38-66(64)73(65)59-21-11-19-57(42-59)60-35-29-52-28-27-50-16-9-17-51-30-36-62(60)71(52)70(50)51)56-34-40-69-68(45-56)74(58-20-10-18-53(41-58)47-13-5-4-6-14-47)67-39-31-49-15-7-8-22-61(49)72(67)75-69/h4-11,13-45H,2-3,12H2,1H3
InChIKeyQVAHQLRBGSIQNM-UHFFFAOYSA-N
XLogP20.42
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.20
LogP ≤ 520.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-(4-phenylphenyl)-10-[9-(3-triphenylen-2-ylphenyl)carbazol-3-yl]benzo[c]phenoxazine
CID 155791171
2-phenyl-9-[4-[6-(4-propylphenyl)pyren-1-yl]phenyl]carbazole
CID 88536147
3-anthracen-9-yl-9-dibenzothiophen-3-ylcarbazole;3-(4-butylphenyl)-9-dibenzothiophen-3-yl-6-phenylcarbazole;9-dibenzothiophen-3-yl-3,6-diphenylcarbazole;9-dibenzothiophen-3-yl-3-naphthalen-1-ylcarbazole;9-dibenzothiophen-3-yl-3-(3-phenylphenyl)carbazole
CID 157330841
9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 163903365
7-phenyl-5-[3-[6-(3-phenylphenyl)pyren-1-yl]phenyl]indolo[2,3-b]carbazole
CID 176780561
9-[3-[6-(3-carbazol-9-ylphenyl)pyren-1-yl]phenyl]carbazole
CID 172537457
N,N-diphenyl-4-[3-[16-(9-phenylcarbazol-2-yl)-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-12-yl]phenyl]aniline
CID 129133935
[4-[3-(9-fluoranthen-3-ylcarbazol-3-yl)carbazol-9-yl]phenyl]-methylsilane;3-[9-(3-fluoranthen-3-ylphenyl)carbazol-3-yl]-9-(4-hexylphenyl)carbazole
CID 162077341
3-dibenzothiophen-4-yl-9-(3-pyren-1-ylphenyl)carbazole
CID 87156414
12-[3-(3-butylcarbazol-9-yl)phenyl]-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 170176958
9-(12,12-dimethyl-7-phenylbenzo[a]acridin-9-yl)-7-phenylbenzo[c]phenoxazine
CID 155791211
3-[9-(3-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 159858070

Frequently Asked Questions

What is the IUPAC name of 9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine?
The IUPAC name of 9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine (CID 155791202) is 9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine.
What is the SMILES notation for 9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine?
The canonical SMILES for 9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine is CCCCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)N(c4cccc(-c6ccccc6)c4)c4ccc6ccccc6c4O5)ccc2n3-c2cccc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1.
What is the InChIKey of 9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine?
The InChIKey is QVAHQLRBGSIQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50N2O/c1-2-3-12-46-23-25-48(26-24-46)54-32-37-65-63(43-54)64-44-55(33-38-66(64)73(65)59-21-11-19-57(42-59)60-35-29-52-28-27-50-16-9-17-51-30-36-62(60)71(52)70(50)51)56-34-40-69-68(45-56)74(58-20-10-18-53(41-58)47-13-5-4-6-14-47)67-39-31-49-15-7-8-22-61(49)72(67)75-69/h4-11,13-45H,2-3,12H2,1H3.
What are the key properties of 9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine?
9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine has a molecular weight of 959.20 g/mol, XLogP of 20.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(4-butylphenyl)-9-(3-pyren-1-ylphenyl)carbazol-3-yl]-7-(3-phenylphenyl)benzo[c]phenoxazine is sourced from PubChem (CID 155791202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).